REMARK Name = BDB051751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.406 -0.664 -0.302 0.00 0.00 +0.095 A ATOM 2 C LIG 1 -2.647 -0.273 -0.796 0.00 0.00 +0.087 A ATOM 3 S LIG 1 -2.522 0.914 -2.004 0.00 0.00 -0.080 S ATOM 4 C LIG 1 -0.834 1.019 -1.836 0.00 0.00 +0.056 A ATOM 5 C LIG 1 -0.350 0.124 -0.903 0.00 0.00 +0.005 A ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 1.080 0.067 -0.651 0.00 0.00 -0.016 A ATOM 7 C LIG 1 1.651 0.881 0.330 0.00 0.00 +0.009 A ATOM 8 C LIG 1 3.022 0.805 0.590 0.00 0.00 +0.009 A ATOM 9 C LIG 1 3.849 -0.080 -0.123 0.00 0.00 -0.018 A ATOM 10 C LIG 1 3.258 -0.885 -1.111 0.00 0.00 +0.009 A ATOM 11 C LIG 1 1.886 -0.815 -1.375 0.00 0.00 +0.009 A BRANCH 9 12 ATOM 12 C LIG 1 5.290 -0.165 0.161 0.00 0.00 -0.016 A ATOM 13 C LIG 1 6.239 -0.013 -0.867 0.00 0.00 +0.031 A ATOM 14 C LIG 1 7.607 -0.096 -0.594 0.00 0.00 +0.077 A ATOM 15 CL LIG 1 8.738 0.096 -1.877 0.00 0.00 -0.081 Cl ATOM 16 C LIG 1 8.042 -0.330 0.707 0.00 0.00 +0.142 A ATOM 17 F LIG 1 9.350 -0.414 0.989 0.00 0.00 -0.204 F ATOM 18 C LIG 1 7.125 -0.484 1.740 0.00 0.00 +0.040 A ATOM 19 C LIG 1 5.756 -0.401 1.467 0.00 0.00 +0.011 A ENDBRANCH 9 12 ENDBRANCH 5 6 BRANCH 2 20 ATOM 20 N LIG 1 -3.873 -0.825 -0.460 0.00 0.00 -0.275 N ATOM 21 H LIG 1 -3.835 -1.709 0.048 0.00 0.00 +0.156 HD ATOM 22 C LIG 1 -5.164 -0.420 -0.713 0.00 0.00 +0.249 C ATOM 23 O LIG 1 -6.092 -1.225 -0.626 0.00 0.00 -0.270 OA BRANCH 22 24 ATOM 24 C LIG 1 -5.506 0.980 -1.025 0.00 0.00 +0.051 A ATOM 25 C LIG 1 -5.185 2.049 -0.178 0.00 0.00 +0.071 A ATOM 26 C LIG 1 -5.497 3.360 -0.568 0.00 0.00 +0.016 A ATOM 27 C LIG 1 -6.167 3.594 -1.771 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -6.531 2.525 -2.589 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -6.207 1.219 -2.217 0.00 0.00 +0.014 A BRANCH 25 30 ATOM 30 C LIG 1 -4.521 1.877 1.127 0.00 0.00 +0.338 C ATOM 31 O LIG 1 -3.660 2.604 1.587 0.00 0.00 -0.245 OA BRANCH 30 32 ATOM 32 O LIG 1 -5.040 0.858 1.826 0.00 0.00 -0.477 OA ATOM 33 H LIG 1 -4.566 0.863 2.682 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 25 30 ENDBRANCH 22 24 ENDBRANCH 2 20 BRANCH 1 34 ATOM 34 C LIG 1 -1.269 -1.723 0.704 0.00 0.00 +0.342 C ATOM 35 O LIG 1 -2.223 -2.376 1.117 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 0.011 -1.910 1.127 0.00 0.00 -0.461 OA BRANCH 36 38 ATOM 37 C LIG 1 1.661 -3.010 2.448 0.00 0.00 +0.048 C ATOM 38 C LIG 1 0.186 -2.941 2.103 0.00 0.00 +0.229 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 9